Interpretable molecular models for molybdenum disulfide and insight into selective peptide recognition.

Chemical Science
Juan LiuHendrik Heinz

Abstract

Molybdenum disulfide (MoS2) is a layered material with outstanding electrical and optical properties. Numerous studies evaluate the performance in sensors, catalysts, batteries, and composites that can benefit from guidance by simulations in all-atom resolution. However, molecular simulations remain difficult due to lack of reliable models. We introduce an interpretable force field for MoS2 with record performance that reproduces structural, interfacial, and mechanical properties in 0.1% to 5% agreement with experiments. The model overcomes structural instability, deviations in interfacial and mechanical properties by several 100%, and empirical fitting protocols in earlier models. It is compatible with several force fields for molecular dynamics simulation, including the interface force field (IFF), CVFF, DREIDING, PCFF, COMPASS, CHARMM, AMBER, and OPLS-AA. The parameters capture polar covalent bonding, X-ray structure, cleavage energy, infrared spectra, bending stability, bulk modulus, Young's modulus, and contact angles with polar and nonpolar solvents. We utilized the models to uncover the binding mechanism of peptides to the MoS2 basal plane. The binding strength of several 7mer and 8mer peptides scales linearly with surfa...Continue Reading

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Citations

Mar 6, 2021·Chemical Communications : Chem Comm·Le Nhan Pham, Tiffany R Walsh
Dec 7, 2021·Journal of Chemical Theory and Computation·Yeol Kyo ChoiWonpil Im

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Methods Mentioned

BETA
X-ray
AFM
transmission electron microscopy
phage display
atomic electron tomography

Software Mentioned

Assisted Model Building with Energy Refinement ( AMBER ) Poten...
CHARMM
NAMD
AMBER
COMPASS
IFF
CVFF
PCFF
COMPASS Macromolecular CHARMM
DREIDING

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